1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-fluorophenoxymethyl)piperidine

• ChemBase ID: 659825
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: c1(cn(nc1)CC)CN1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C18H24FN3O/c1-2-22-13-16(10-20-22)12-21-9-5-6-15(11-21)14-23-18-8-4-3-7-17(18)19/h3-4,7-8,10,13,15H,2,5-6,9,11-12,14H2,1H3
• InChIKey: AQCHUXVZSMTDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-fluorophenoxymethyl)piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5048619
• LogD (pH = 7.4): 2.2716339
• Log P: 2.9963813
• Molar Refractivity: 101.1725 cm^3
• Polarizability: 34.34796 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.87
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6